4-methyl-2-oxopentanethial

C6H10OS — CID 123620188

IUPAC4-methyl-2-oxopentanethial
SMILESCC(C)CC(=O)C=S
InChIInChI=1S/C6H10OS/c1-5(2)3-6(7)4-8/h4-5H,3H2,1-2H3
InChIKeyFEYXMIYSHXAMBK-UHFFFAOYSA-N
MW130.21 g/mol
LogP1.60
Rot. Bonds3

About 4-methyl-2-oxopentanethial

4-methyl-2-oxopentanethial (PubChem CID 123620188) has the molecular formula C6H10OS and a molecular weight of 130.21 g/mol. Its IUPAC name is 4-methyl-2-oxopentanethial.

Molecular Properties

Compound Name4-methyl-2-oxopentanethial
PubChem CID123620188
Molecular FormulaC6H10OS
Molecular Weight130.21 g/mol
Exact Mass130.05
IUPAC Name4-methyl-2-oxopentanethial
SMILESCC(C)CC(=O)C=S
InChIInChI=1S/C6H10OS/c1-5(2)3-6(7)4-8/h4-5H,3H2,1-2H3
InChIKeyFEYXMIYSHXAMBK-UHFFFAOYSA-N
XLogP1.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-methylhept-2-en-4-one
CID 54395514
CID 171374936
CID 171374936
(Z)-1-(dimethylamino)-5-methylhex-1-en-3-one
CID 131248590
3-methylbutanoic acid
CID 20849036
(E)-2,6-dimethyloct-5-en-7-yn-4-one
CID 13317826
N-[(2S)-butan-2-yl]-3-methylbutanamide
CID 38989280
(Z)-1-(2,2-dimethylhydrazinyl)-5-methylhex-1-en-3-one
CID 14786275
argon;3-methylbutanoic acid
CID 158006921
3-methylbutanamide
CID 87933309
CID 87948469
CID 87948469
2,8-dimethylnonane-4,5,6-trione
CID 141143930
3-methylbutanoylchloranium
CID 143335257

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxopentanethial?
The IUPAC name of 4-methyl-2-oxopentanethial (CID 123620188) is 4-methyl-2-oxopentanethial.
What is the SMILES notation for 4-methyl-2-oxopentanethial?
The canonical SMILES for 4-methyl-2-oxopentanethial is CC(C)CC(=O)C=S.
What is the InChIKey of 4-methyl-2-oxopentanethial?
The InChIKey is FEYXMIYSHXAMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS/c1-5(2)3-6(7)4-8/h4-5H,3H2,1-2H3.
What are the key properties of 4-methyl-2-oxopentanethial?
4-methyl-2-oxopentanethial has a molecular weight of 130.21 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxopentanethial is sourced from PubChem (CID 123620188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).